7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile

C15H15N3S2 — CID 118210978

IUPAC7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CCc2c([nH]c(=S)c(C#N)c2-c2cncs2)C1
InChIInChI=1S/C15H15N3S2/c1-15(2)4-3-9-11(5-15)18-14(19)10(6-16)13(9)12-7-17-8-20-12/h7-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyRXYHJAQGLXKTEB-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.25
Rot. Bonds1

About 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile

7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 118210978) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID118210978
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CCc2c([nH]c(=S)c(C#N)c2-c2cncs2)C1
InChIInChI=1S/C15H15N3S2/c1-15(2)4-3-9-11(5-15)18-14(19)10(6-16)13(9)12-7-17-8-20-12/h7-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyRXYHJAQGLXKTEB-UHFFFAOYSA-N
XLogP4.25
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile (CID 118210978) is 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile is CC1(C)CCc2c([nH]c(=S)c(C#N)c2-c2cncs2)C1.
What is the InChIKey of 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is RXYHJAQGLXKTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-15(2)4-3-9-11(5-15)18-14(19)10(6-16)13(9)12-7-17-8-20-12/h7-8H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile?
7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 301.44 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 118210978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).